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Summary Geometry Related PDB entries

A1CCA

Summary

Name:	(4R)-1-[(3-methylpyridin-4-yl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one
Formula:	C17 H15 F3 N2 O
Formal charge:	0
Formula weight:	320.309 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4R)-1-[(3-methylpyridin-4-yl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(4~{R})-1-[(3-methylpyridin-4-yl)methyl]-4-[3,4,5-tris(fluoranyl)phenyl]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc(cc(F)c1F)C1CC(=O)N(Cc2ccncc2C)C1
InChI	InChI	1.06	InChI=1S/C17H15F3N2O/c1-10-7-21-3-2-11(10)8-22-9-13(6-16(22)23)12-4-14(18)17(20)15(19)5-12/h2-5,7,13H,6,8-9H2,1H3/t13-/m0/s1
InChIKey	InChI	1.06	RFSDYRVOGWHOFT-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnccc1CN2C[C@H](CC2=O)c3cc(F)c(F)c(F)c3
SMILES	CACTVS	3.385	Cc1cnccc1CN2C[CH](CC2=O)c3cc(F)c(F)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cnccc1CN2C[C@H](CC2=O)c3cc(c(c(c3)F)F)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cnccc1CN2CC(CC2=O)c3cc(c(c(c3)F)F)F

250835

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